3-amino-2-(3-phenylpropylamino)benzoic acid

C16H18N2O2 — CID 115934219

IUPAC3-amino-2-(3-phenylpropylamino)benzoic acid
SMILESNc1cccc(C(=O)O)c1NCCCc1ccccc1
InChIInChI=1S/C16H18N2O2/c17-14-10-4-9-13(16(19)20)15(14)18-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10,18H,5,8,11,17H2,(H,19,20)
InChIKeyPRRIJGWRRAKFFT-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.01
Rot. Bonds6

About 3-amino-2-(3-phenylpropylamino)benzoic acid

3-amino-2-(3-phenylpropylamino)benzoic acid (PubChem CID 115934219) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-amino-2-(3-phenylpropylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(3-phenylpropylamino)benzoic acid
PubChem CID115934219
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-amino-2-(3-phenylpropylamino)benzoic acid
SMILESNc1cccc(C(=O)O)c1NCCCc1ccccc1
InChIInChI=1S/C16H18N2O2/c17-14-10-4-9-13(16(19)20)15(14)18-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10,18H,5,8,11,17H2,(H,19,20)
InChIKeyPRRIJGWRRAKFFT-UHFFFAOYSA-N
XLogP3.01
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(2-aminoethylamino)benzoic acid
CID 2771662
3-amino-2-(3-ethoxypropylamino)benzoic acid
CID 112577884
3-amino-2-(2-methoxyethylamino)benzoic acid
CID 112577611
3-fluoro-2-(2-phenylethylamino)benzoic acid
CID 62650969
3-amino-2-(2-butoxyethylamino)benzoic acid
CID 112578702
8-amino-4-(2-phenylethylamino)quinoline-3-carboxylic acid
CID 22238992
3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid
CID 112578505
3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid
CID 112579297
3-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139652
3-amino-2-(2-methylpropylamino)benzoic acid
CID 112577622
2-(3-phenylpropylamino)pyridine-3-carboxylic acid
CID 60654935
3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid
CID 115935137

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-phenylpropylamino)benzoic acid?
The IUPAC name of 3-amino-2-(3-phenylpropylamino)benzoic acid (CID 115934219) is 3-amino-2-(3-phenylpropylamino)benzoic acid.
What is the SMILES notation for 3-amino-2-(3-phenylpropylamino)benzoic acid?
The canonical SMILES for 3-amino-2-(3-phenylpropylamino)benzoic acid is Nc1cccc(C(=O)O)c1NCCCc1ccccc1.
What is the InChIKey of 3-amino-2-(3-phenylpropylamino)benzoic acid?
The InChIKey is PRRIJGWRRAKFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-14-10-4-9-13(16(19)20)15(14)18-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10,18H,5,8,11,17H2,(H,19,20).
What are the key properties of 3-amino-2-(3-phenylpropylamino)benzoic acid?
3-amino-2-(3-phenylpropylamino)benzoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-phenylpropylamino)benzoic acid is sourced from PubChem (CID 115934219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).